Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications

Abstract

Developing of lead-free double perovskites have drawn significant interest for photovoltaics and optoelectronics as the materials have the potential to avoid toxicity and instability issues associated with lead-based organometallic perovskites. In this study, we report the optoelectronic properties of a new group of non-toxic lead-free organic-inorganic halide double perovskites composed of caesium (Cs), methylammonium (MA) or formamidinium (FA) with bismuth (Bi) and metal copper (Cu). We perform density functional theory investigations to calculate the structural, electronic and optical properties of 18 Pb-free compounds, ABiCuX6 [A = Cs2, (MA)2, (FA)2, CsMA, CsFA, MAFA; X = I, Br, Cl] to predict their suitability in photovoltaic and optoelectronic applications. We found that the considered compounds are semiconductors with a tunable band gap characteristics that are suitable for some devices like light emitting diodes. In addition to this, the high dielectric constant, high absorption, high optical conductivity and low reflectivity suggest that the materials have the potential in a wide range of optoelectronic applications including solar cells. Furthermore, we predict that the organic-inorganic hybrid double perovskite (FA)2BiCuI6 is the best candidate in photovoltaic and optoelectronic applications as the material has superior optical and electronic properties.

Deciphering the effect of traps on electronic charge transport properties of methylammonium lead tribromide perovskite

“…5B . We observe a strong deviation of the effective mobility from the T −1.5 ( 26 ) dependence as temperature decreases, especially for T < 250 K, below which the detrapping activity is frozen. Previous experiments based on time-resolved methods (e.g., ToF, transient space charge–limited currents, etc.)…”

Tunable Color Temperatures and Efficient White Emission from Cs2Ag1−xNaxIn1−yBiyCl6 Double Perovskite Nanocrystals

“…The double perovskite structure can be regarded as that the B site of ABX 3 type perovskite is replaced by an equal amount of monovalent and trivalent cations, while A and X are monovalent cation and monovalent halide anion, respectively . Lead (II) ions are usually replaced by low‐ or nontoxic metal ions to reduce or avoid the biological toxicity of the material . The structure of Cs 2 Ag 1− x Na x In 1− y Bi y Cl 6 double perovskite is shown in Figure a.…”

Transition metals induce control of enhanced NLO properties of functionalized organometallic complexes under laser modulations

“…This diversity could be used for different applications such as optoelectronics, quantum electronics, and optical communications and in the field of molecular engineering of functional materials 13 – 15 . Moreover it could be also useful for tuning the properties of organometallic based magnetics for spintronic and quantum computing devices 16 and also electronic and optical properties for photovoltaic and optoelectronic applications 17 .…”